4-[[1-(cyanoamino)-2-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid

C26H34N6O4 — CID 87441482

IUPAC4-[[1-(cyanoamino)-2-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C26H34N6O4/c1-25(2,31-9-7-30(8-10-31)20-3-5-21(6-4-20)32(35)36)23(28-16-27)29-22-18-11-17-12-19(22)15-26(13-17,14-18)24(33)34/h3-6,17-19,22H,7-15H2,1-2H3,(H,28,29)(H,33,34)
InChIKeyBHCPBZZJXVNEJF-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.24
Rot. Bonds6

About 4-[[1-(cyanoamino)-2-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid

4-[[1-(cyanoamino)-2-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid (PubChem CID 87441482) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
PubChem CID87441482
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Name4-[[1-(cyanoamino)-2-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C26H34N6O4/c1-25(2,31-9-7-30(8-10-31)20-3-5-21(6-4-20)32(35)36)23(28-16-27)29-22-18-11-17-12-19(22)15-26(13-17,14-18)24(33)34/h3-6,17-19,22H,7-15H2,1-2H3,(H,28,29)(H,33,34)
InChIKeyBHCPBZZJXVNEJF-UHFFFAOYSA-N
XLogP3.24
TPSA135.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid
CID 87441241
4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
CID 87440856
4-[[2-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid
CID 87441446
4-[[2-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid
CID 87440701
4-[[1-(cyanoamino)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-N-methyladamantane-1-carboxamide
CID 87441353
4-[[1-(cyanoamino)-2-methyl-2-(4-pyrazin-2-ylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide
CID 87441345
N-tert-butyl-4-[1-[(5-carbamoyl-2-adamantyl)imino]-1-(cyanoamino)-2-methylpropan-2-yl]piperazine-1-carboxamide
CID 87440695
4-[[2-anilino-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxamide
CID 87441379
4-[[1-(cyanoamino)-2-methyl-2-[[3-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid
CID 87440710
N'-(2-adamantyl)-N-cyano-2-methyl-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanimidamide
CID 141358085
2-amino-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 61265070
4-[(1-amino-3-cyano-2-methyl-2-phenylpropylidene)amino]adamantane-1-carboxylic acid
CID 91533312

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyanoamino)-2-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[1-(cyanoamino)-2-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid (CID 87441482) is 4-[[1-(cyanoamino)-2-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(cyanoamino)-2-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid is CC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-[[1-(cyanoamino)-2-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is BHCPBZZJXVNEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O4/c1-25(2,31-9-7-30(8-10-31)20-3-5-21(6-4-20)32(35)36)23(28-16-27)29-22-18-11-17-12-19(22)15-26(13-17,14-18)24(33)34/h3-6,17-19,22H,7-15H2,1-2H3,(H,28,29)(H,33,34).
What are the key properties of 4-[[1-(cyanoamino)-2-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid?
4-[[1-(cyanoamino)-2-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 494.60 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanoamino)-2-methyl-2-[4-(4-nitrophenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87441482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).